651433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 17 18 18 18 19 35 19 4 6 17 16 6 16 8 9 10 20 11 12 21 22 23 24 25 26 14 27 15 28 14 15 16 29 30 18 31 32 19 33 34 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -6.2306 -6.1629 -2.2326 -1.1503 -0.6985 -2.0121 5.35 3.898 5.9379 5.6493 2.9812 3.4568 1.1817 1.623 2.0986 -0.2163 -3.5549 -4.2764 -5.6418 5.9 5.5039 7.0213 5.7527 5.2563 6.7299 5.2039 3.303 4.1578 0.9369 1.785 -4.129 -3.4597 -3.6717 -4.4035 -7.1103 1.5588 0.8881 -0.7256 0.052 -2.0191 -1.9614 0.4809 0.1464 0.7964 1.6404 1.0954 -1.1157 -0.4799 0.7822 -1.429 -0.8024 -0.2612 0.4051 0.9487 -0.3912 1.7046 0.9436 -0.0283 1.4231 1.796 2.5822 2.0844 -1.8667 1.546 -2.4207 -1.1209 0.4369 1.2392 -0.3192 1.9262 -1.1978 0.969 0.3456 0.4905 -0.3059 -0.1239 -0.1541 -0.096 1.2345 -1.1234 0.356 -0.4932 0.0137 0.411 -0.4384 0.0701 0.6752 -0.4973 -0.1356 -0.5336 1.6663 1.1681 1.9317 -2.1228 -1.2134 -0.7853 0.6703 -0.8478 0.7685 -0.7546 1.0409 1.5155 -0.8727 -1.3102 -0.9665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F0A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.8567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749116607934805489 10014705 185 18411420643617817667 100836 57 18334861627384718461 10554248 39 18261945293765818182 11089746 13 17489584576221252784 117890 112 18408884053450110484 12236239 1 17748826345286000728 12403259 415 18058448866754204795 12596602 18 16081091484874042265 12616971 3 12829496969006750707 13167372 99 17894910715738043796 13533116 47 17775005627181584286 14123256 34 8718543951895157561 1420 363 9367344846875740513 14848160 23 11239994542975122997 15048467 5 18334860536895723972 15188451 53 14779844801519182105 15238133 3 16298111955860449405 15501527 16 18408042918491229561 16079462 125 18272923947259637960 18222031 100 12895353287599717338 200 152 16128660759963656467 20281389 69 18113616798237862765 20645477 56 18334856130259011823 20645477 70 18059299755742551206 21150785 3 14405180694809785824 212847 35 18408885135744861456 21421861 104 17822557314939648490 21637258 2 10591763151635291501 22224240 67 14779267540096530745 22289505 5 18343302548566600612 23402539 116 18201151130727317967 23402655 69 18060137635031279751 23559900 14 17632006554596757176 2767999 5 18413102857748347689 2838139 119 18409157823029074349 2916195 48 18040716965840406853 293599 30 18411139142786816283 29717793 49 16486981665697451444 300161 21 18272646861760563522 312425 54 15213019375069007016 335352 9 18342741802406110654 34934 24 18342734131019733986 351380 3 9367347015829106113 3545911 37 18343587364647994443 4072396 5 18343011182691638122 4325135 7 18272650182556306183 4340502 62 16950286186959488922 5104073 3 17823131401590053552 542803 24 17822009843647051238 59682541 52 17203342061321282764 7495541 125 9799689299033839094 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.35 15.75 1.7 0.95 10.98 0.42 0 -9.97 -0.77 0.18 -0.34 -0.24 -0.29 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 752.161 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 8 5 12 11 6 7 10 2 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 11 -0.15 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.46 17 0.26 18 0.06 19 0.66 2 -0.57 27 0.15 28 0.15 29 0.15 3 0.58 30 0.15 35 0.5 4 -0.71 5 -0.23 6 -0.42 7 0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 3 1 2 19 anion 3 4 5 16 cation 3 7 9 10 hydrophobe 5 3 4 5 6 16 rings 6 8 11 12 13 14 15 rings 19 0 0 0 0 0 0 0 1 1